Vibrational excitation resulting from electron capture in LUMO of F₂ and HCl – A treatment using the time-dependent wave packet approach#

Abstract

Vibrational excitation cross-sections σ_vf←vi(E) in resonant e-F₂ and HCl scattering are calculated from transition matrix elements T_vf←vi(E) obtained using Fourier transform of the cross correlation function ‹Φ_vf(R)|φ_vi(R,t) where φ_vi(R,t)≈e^-ihHAB-(R)t Φ_vi(R). Time evolution under the influence of the resonance anionic Hamiltonian H_AB - (AB=F₂/HCl) is effected using Lanczos reduction technique followed by fast Fourier transform and the target (AB) vibrational eigenfunctions Φ_vi (R) and Φ_vf (R) are calculated using Fourier grid Hamiltonian method applied to potential energy (PE) curve of the neutral target. The resulting vibrational excitation cross-sections provide reasonable agreement with experimental and other theoretical results.